(2E)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoic acid

• ChemBase编号: 254291
• 分子式: C11H8F3N3O2
• 平均质量: 271.1953296
• 单一同位素质量: 271.05686117
• SMILES: n12c(c(c(n2)C)/C=C/C(=O)O)nccc1C(F)(F)F
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn2c1nccc2C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c1-6-7(2-3-9(18)19)10-15-5-4-8(11(12,13)14)17(10)16-6/h2-5H,1H3,(H,18,19)/b3-2+
• InChIKey: RLLMKHURPWYUDI-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-enoic acid
• 别名: 3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]acrylic acid

登记号

• MDL号: MFCD09802127
• PubChem SID: 164310201
• PubChem CID: 17517627

理论计算性质

• Acid pKa: 3.6246538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14254157
• LogD (pH = 7.4): -1.5950991
• Log P: 1.6099834
• 摩尔折射率: 71.2182 cm^3
• 极化性: 21.408184 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.153

产品相关信息

• 纯度: 95%